3086586
  -OEChem-10091917053D

 40 39  0     0  0  0  0  0  0999 V2000
   -0.3617   -0.9009    0.9690 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -0.8998   -0.9532 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    1.8243   -0.6369 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    1.2750    1.3430 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.8251    0.6351 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    1.2713   -1.3456 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331    1.3355   -0.5770 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -0.1018   -1.7936 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    1.3375    0.5684 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -0.0973    1.7918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159   -1.1677   -0.5139 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.9821    0.1787 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2180   -1.1655    0.5083 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -1.9825   -0.1764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    0.7681    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    0.7674   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800    0.2742   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    0.2755    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -0.2318    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.2335   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960   -0.8656    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956   -0.8656   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    0.3573    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    0.3535   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115   -0.5834    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -0.5868   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -0.6262   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -1.0697    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.6254    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -1.0726   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    0.6912    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.2315    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.6864   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    1.2296   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225   -1.4102    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -0.4950    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1154    0.3265    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168   -1.4142   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388   -0.5004   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1098    0.3232   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 24  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3086586

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
9
26
16
12
17
6
1
13
20
34
14
27
33
32
28
37
31
4
24
15
10
7
36
8
3
35
29
30
19
18
23
5
21
25
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 0.68
16 0.68
17 0.68
18 0.68
2 -0.23
21 0.68
22 0.68
23 0.23
24 0.23
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 19 23 hydrophobe
3 2 20 24 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002F18FA00000002

> <PUBCHEM_MMFF94_ENERGY>
21.4185

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 9079115544745778451
11315181 36 17489587875352144001
11646440 116 16630528440484283866
11719270 70 18202563960256936318
11991303 11 17895478141090163675
12166972 35 18408609179474831996
12516196 113 12757154584314133518
12596602 18 15647061489980465220
12616971 3 16630520756350512413
13533116 47 17967809393585408242
13668630 136 18060142016151161878
13914758 101 17095516280490456541
14251758 9 16588027922029137786
14251764 18 18187086170006737484
15142383 8 11241964897951007510
15183329 4 18040716956791471506
15461852 350 12396301487577474819
15537594 2 13686296855449339861
15716309 27 17346882256329018703
17093844 174 12535627159783935475
19377110 9 15769784519696652163
19489759 90 16226045596559167237
20157964 124 18131633405119689984
20567600 75 17531525391175167702
21150785 3 16950289528686709230
23035841 295 15985105215196328591
23402539 116 18113616798759751637
3004659 81 17967253105168369404
4325135 7 18202846556884216399
4340502 62 13830132776525652636
5283156 175 18202566172871305871
59755656 215 17894629236281730074
59755656 520 18113333137386938819
6328613 192 11891340845749619175
7226269 152 10953731197795198399

> <PUBCHEM_SHAPE_MULTIPOLES>
455.48
23.32
1.53
1.36
0
0.05
0
-3.36
0.04
0
0
0
0
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.15

> <PUBCHEM_SHAPE_VOLUME>
276.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$